mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-06-18 19:25:35 +02:00
Merge branch 'dev' into features_periodic
This commit is contained in:
commit
8594f26e45
1
configure
vendored
1
configure
vendored
|
|
@ -355,7 +355,6 @@ EOF
|
|||
EOF
|
||||
fi
|
||||
|
||||
|
||||
elif [[ ${PACKAGE} = bse ]] ; then
|
||||
|
||||
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
||||
|
|
|
|||
|
|
@ -292,7 +292,7 @@ subroutine copy_H_apply_buffer_to_wf
|
|||
call normalize(psi_coef(1,k),N_det)
|
||||
enddo
|
||||
SOFT_TOUCH N_det psi_det psi_coef
|
||||
|
||||
|
||||
endif
|
||||
end
|
||||
|
||||
|
|
@ -357,7 +357,7 @@ subroutine remove_duplicates_in_psi_det(found_duplicates)
|
|||
enddo
|
||||
!$OMP END DO
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
if (is_complex) then
|
||||
if (found_duplicates) then
|
||||
k=0
|
||||
|
|
@ -456,150 +456,3 @@ subroutine fill_H_apply_buffer_no_selection(n_selected,det_buffer,Nint,iproc)
|
|||
enddo
|
||||
call omp_unset_lock(H_apply_buffer_lock(1,iproc))
|
||||
end
|
||||
|
||||
subroutine push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
||||
!todo: modify for complex
|
||||
if (is_complex) then
|
||||
print*,irp_here,' not implemented for complex'
|
||||
stop -1
|
||||
endif
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Push |PT2| calculation to the collector
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_push
|
||||
integer, intent(in) :: N_st, i_generator
|
||||
double precision, intent(in) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
||||
integer, intent(in) :: task_id
|
||||
integer :: rc
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, 1, 4, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)
|
||||
if (rc /= 8*N_st) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, pt2, 8*N_st, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)
|
||||
if (rc /= 8*N_st) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, norm_pert, 8*N_st, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)
|
||||
if (rc /= 8*N_st) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, H_pert_diag, 8*N_st, ZMQ_SNDMORE)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, i_generator, 4, ZMQ_SNDMORE)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, i_generator, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, task_id, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
! Activate if zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
integer :: idummy
|
||||
rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
end
|
||||
|
||||
subroutine pull_pt2(zmq_socket_pull,pt2,norm_pert,H_pert_diag,i_generator,N_st,n,task_id)
|
||||
!todo: modify for complex
|
||||
if (is_complex) then
|
||||
print*,irp_here,' not implemented for complex'
|
||||
stop -1
|
||||
endif
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Pull |PT2| calculation in the collector
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
integer, intent(in) :: N_st
|
||||
double precision, intent(out) :: pt2(N_st), norm_pert(N_st), H_pert_diag(N_st)
|
||||
integer, intent(out) :: task_id
|
||||
integer, intent(out) :: n, i_generator
|
||||
integer :: rc
|
||||
|
||||
n=0
|
||||
rc = f77_zmq_recv( zmq_socket_pull, n, 4, 0)
|
||||
if (rc == -1) then
|
||||
n=9
|
||||
return
|
||||
endif
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, n, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
if (n > 0) then
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, pt2(1), 8*N_st, 0)
|
||||
if (rc /= 8*N_st) then
|
||||
print *, ''
|
||||
print *, ''
|
||||
print *, ''
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, pt2(1) , 8*N_st, 0)'
|
||||
print *, rc
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, norm_pert(1), 8*N_st, 0)
|
||||
if (rc /= 8*N_st) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, norm_pert(1,1), 8*N_st)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, H_pert_diag(1), 8*N_st, 0)
|
||||
if (rc /= 8*N_st) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, H_pert_diag(1,1), 8*N_st)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, i_generator, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
|
||||
endif
|
||||
|
||||
! Activate if zmq_socket_pull is a REP
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
|
||||
if (rc /= 4) then
|
||||
print *, irp_here, 'f77_zmq_send( zmq_socket_pull, 0, 4, 0)'
|
||||
stop 'error'
|
||||
endif
|
||||
IRP_ENDIF
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,289 +0,0 @@
|
|||
subroutine $subroutine($params_main)
|
||||
implicit none
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
use f77_zmq
|
||||
BEGIN_DOC
|
||||
! Calls H_apply on the |HF| determinant and selects all connected single and double
|
||||
! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
|
||||
END_DOC
|
||||
|
||||
$decls_main
|
||||
|
||||
integer :: i
|
||||
integer :: i_generator
|
||||
double precision :: wall_0, wall_1
|
||||
integer(bit_kind), allocatable :: mask(:,:,:)
|
||||
integer :: ispin, k
|
||||
integer :: rc
|
||||
character*(512) :: task
|
||||
double precision, allocatable :: fock_diag_tmp(:,:)
|
||||
|
||||
$initialization
|
||||
PROVIDE H_apply_buffer_allocated mo_two_e_integrals_in_map psi_det_generators psi_coef_generators
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pair_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pair, zmq_socket_pull
|
||||
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
double precision, allocatable :: pt2_generators(:,:), norm_pert_generators(:,:)
|
||||
double precision, allocatable :: H_pert_diag_generators(:,:)
|
||||
double precision :: energy(N_st)
|
||||
|
||||
call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
|
||||
zmq_socket_pair = new_zmq_pair_socket(.True.)
|
||||
|
||||
integer, external :: zmq_put_psi
|
||||
integer, external :: zmq_put_N_det_generators
|
||||
integer, external :: zmq_put_N_det_selectors
|
||||
integer, external :: zmq_put_dvector
|
||||
|
||||
if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
|
||||
stop 'Unable to put psi on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_generators on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
|
||||
stop 'Unable to put N_det_selectors on ZMQ server'
|
||||
endif
|
||||
if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',energy,size(energy)) == -1) then
|
||||
stop 'Unable to put energy on ZMQ server'
|
||||
endif
|
||||
|
||||
do i_generator=1,N_det_generators
|
||||
$skip
|
||||
write(task,*) i_generator
|
||||
integer, external :: add_task_to_taskserver
|
||||
if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then
|
||||
stop 'Unable to add task to taskserver'
|
||||
endif
|
||||
enddo
|
||||
|
||||
allocate ( pt2_generators(N_states,N_det_generators), &
|
||||
norm_pert_generators(N_states,N_det_generators), &
|
||||
H_pert_diag_generators(N_states,N_det_generators) )
|
||||
|
||||
PROVIDE nproc N_states
|
||||
!$OMP PARALLEL DEFAULT(NONE) &
|
||||
!$OMP PRIVATE(i) &
|
||||
!$OMP SHARED(zmq_socket_pair,N_states, pt2_generators, norm_pert_generators, H_pert_diag_generators, n, task_id, i_generator,zmq_socket_pull) &
|
||||
!$OMP num_threads(nproc+1)
|
||||
i = omp_get_thread_num()
|
||||
if (i == 0) then
|
||||
call $subroutine_collector(zmq_socket_pull)
|
||||
integer :: n, task_id
|
||||
call pull_pt2(zmq_socket_pair, pt2_generators, norm_pert_generators, H_pert_diag_generators, i_generator, size(pt2_generators), n, task_id)
|
||||
else
|
||||
call $subroutine_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
|
||||
|
||||
call end_zmq_pair_socket(zmq_socket_pair)
|
||||
call end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'$subroutine')
|
||||
|
||||
|
||||
$copy_buffer
|
||||
$generate_psi_guess
|
||||
|
||||
deallocate ( pt2_generators, norm_pert_generators, H_pert_diag_generators)
|
||||
end
|
||||
|
||||
subroutine $subroutine_slave_tcp(iproc)
|
||||
implicit none
|
||||
integer, intent(in) :: iproc
|
||||
BEGIN_DOC
|
||||
! Computes a buffer over the network
|
||||
END_DOC
|
||||
call $subroutine_slave(0,iproc)
|
||||
end
|
||||
|
||||
subroutine $subroutine_slave_inproc(iproc)
|
||||
implicit none
|
||||
integer, intent(in) :: iproc
|
||||
BEGIN_DOC
|
||||
! Computes a buffer using threads
|
||||
END_DOC
|
||||
call $subroutine_slave(1,iproc)
|
||||
end
|
||||
|
||||
|
||||
subroutine $subroutine_slave(thread, iproc)
|
||||
implicit none
|
||||
use omp_lib
|
||||
use bitmasks
|
||||
use f77_zmq
|
||||
integer, intent(in) :: thread
|
||||
BEGIN_DOC
|
||||
! Calls H_apply on the HF determinant and selects all connected single and double
|
||||
! excitations (of the same symmetry). Auto-generated by the :file:`generate_h_apply` script.
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: iproc
|
||||
integer :: i_generator
|
||||
double precision :: wall_0, wall_1
|
||||
integer(bit_kind), allocatable :: mask(:,:,:)
|
||||
integer :: ispin, k
|
||||
double precision, allocatable :: fock_diag_tmp(:,:)
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
|
||||
integer :: worker_id, task_id, rc, N_st
|
||||
character*(512) :: task
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR),external :: new_zmq_push_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_push
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
integer, external :: connect_to_taskserver
|
||||
if (connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) == -1) then
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
return
|
||||
endif
|
||||
|
||||
zmq_socket_push = new_zmq_push_socket(thread)
|
||||
|
||||
N_st = N_states
|
||||
allocate( pt2(N_st), norm_pert(N_st), H_pert_diag(N_st), &
|
||||
mask(N_int,2,6), fock_diag_tmp(2,mo_num+1) )
|
||||
|
||||
do
|
||||
integer, external :: get_task_from_taskserver
|
||||
if (get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task) == -1) then
|
||||
exit
|
||||
endif
|
||||
if (task_id == 0) exit
|
||||
read(task,*) i_generator
|
||||
|
||||
! Compute diagonal of the Fock matrix
|
||||
call build_fock_tmp(fock_diag_tmp,psi_det_generators(1,1,i_generator),N_int)
|
||||
|
||||
pt2 = 0.d0
|
||||
norm_pert = 0.d0
|
||||
H_pert_diag = 0.d0
|
||||
|
||||
! Create bit masks for holes and particles
|
||||
do ispin=1,2
|
||||
do k=1,N_int
|
||||
mask(k,ispin,s_hole) = &
|
||||
iand(generators_bitmask(k,ispin,s_hole,i_bitmask_gen), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask(k,ispin,s_part) = &
|
||||
iand(generators_bitmask(k,ispin,s_part,i_bitmask_gen), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
mask(k,ispin,d_hole1) = &
|
||||
iand(generators_bitmask(k,ispin,d_hole1,i_bitmask_gen), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask(k,ispin,d_part1) = &
|
||||
iand(generators_bitmask(k,ispin,d_part1,i_bitmask_gen), &
|
||||
not(psi_det_generators(k,ispin,i_generator)) )
|
||||
mask(k,ispin,d_hole2) = &
|
||||
iand(generators_bitmask(k,ispin,d_hole2,i_bitmask_gen), &
|
||||
psi_det_generators(k,ispin,i_generator) )
|
||||
mask(k,ispin,d_part2) = &
|
||||
iand(generators_bitmask(k,ispin,d_part2,i_bitmask_gen), &
|
||||
not (psi_det_generators(k,ispin,i_generator)) )
|
||||
enddo
|
||||
enddo
|
||||
|
||||
if($do_double_excitations)then
|
||||
call $subroutine_diexc(psi_det_generators(1,1,i_generator), &
|
||||
psi_det_generators(1,1,1), &
|
||||
mask(1,1,d_hole1), mask(1,1,d_part1), &
|
||||
mask(1,1,d_hole2), mask(1,1,d_part2), &
|
||||
fock_diag_tmp, i_generator, iproc $params_post)
|
||||
endif
|
||||
if($do_mono_excitations)then
|
||||
call $subroutine_monoexc(psi_det_generators(1,1,i_generator), &
|
||||
mask(1,1,s_hole ), mask(1,1,s_part ), &
|
||||
fock_diag_tmp, i_generator, iproc $params_post)
|
||||
endif
|
||||
|
||||
integer, external :: task_done_to_taskserver
|
||||
if (task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_id) == -1) then
|
||||
print *, irp_here, ': Unable to send task_done'
|
||||
endif
|
||||
call push_pt2(zmq_socket_push,pt2,norm_pert,H_pert_diag,i_generator,N_st,task_id)
|
||||
|
||||
enddo
|
||||
|
||||
deallocate( mask, fock_diag_tmp, pt2, norm_pert, H_pert_diag )
|
||||
|
||||
|
||||
integer, external :: disconnect_from_taskserver
|
||||
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
|
||||
continue
|
||||
endif
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
|
||||
end
|
||||
|
||||
subroutine $subroutine_collector(zmq_socket_pull)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Collects results from the selection in an array of generators
|
||||
END_DOC
|
||||
|
||||
integer :: k, rc
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
|
||||
integer*8 :: control, accu
|
||||
integer :: n, more, task_id, i_generator
|
||||
|
||||
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
|
||||
|
||||
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
|
||||
|
||||
double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
|
||||
double precision, allocatable :: pt2_result(:,:), norm_pert_result(:,:), H_pert_diag_result(:,:)
|
||||
allocate (pt2(N_states), norm_pert(N_states), H_pert_diag(N_states))
|
||||
allocate (pt2_result(N_states,N_det_generators), norm_pert_result(N_states,N_det_generators), &
|
||||
H_pert_diag_result(N_states,N_det_generators))
|
||||
|
||||
pt2_result = 0.d0
|
||||
norm_pert_result = 0.d0
|
||||
H_pert_diag_result = 0.d0
|
||||
accu = 0_8
|
||||
more = 1
|
||||
do while (more == 1)
|
||||
|
||||
call pull_pt2(zmq_socket_pull, pt2, norm_pert, H_pert_diag, i_generator, N_states, n, task_id)
|
||||
if (n > 0) then
|
||||
do k=1,N_states
|
||||
pt2_result(k,i_generator) = pt2(k)
|
||||
norm_pert_result(k,i_generator) = norm_pert(k)
|
||||
H_pert_diag_result(k,i_generator) = H_pert_diag(k)
|
||||
enddo
|
||||
accu = accu + 1_8
|
||||
integer, external :: zmq_delete_task
|
||||
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
|
||||
stop 'Unable to delete task'
|
||||
endif
|
||||
endif
|
||||
|
||||
enddo
|
||||
|
||||
call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
|
||||
|
||||
|
||||
integer(ZMQ_PTR), external :: new_zmq_pair_socket
|
||||
integer(ZMQ_PTR) :: socket_result
|
||||
|
||||
socket_result = new_zmq_pair_socket(.False.)
|
||||
|
||||
call push_pt2(socket_result, pt2_result, norm_pert_result, H_pert_diag_result, i_generator, &
|
||||
N_states*N_det_generators,0)
|
||||
|
||||
deallocate (pt2, norm_pert, H_pert_diag, pt2_result, norm_pert_result, H_pert_diag_result)
|
||||
|
||||
call end_zmq_pair_socket(socket_result)
|
||||
|
||||
end
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user